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Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
Network glasses are the physical prototype for many self-organized systems, ranging from proteins to computer science. Conventional theories of gases, liquids, and crystals do not account for the strongly material-selective character of the…
Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…
Analyzing the atomic structure of glassy materials is a tremendous challenge both experimentally and computationally, and the lack of direct, detailed insights into glass structure hinders our ability to navigate structure-property…
All liquids are topologically disordered materials; however, the degree of disorder can vary as a result of internal fluctuations in structure and topology. These fluctuations depend on both the composition and temperature of the system.…
The topological nature of the disorder of glasses and supercooled liquids strongly affects their high-frequency dynamics. In order to understand its main features, we analytically studied a simple topologically disordered model, where the…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
Over the last few years, crystalline topology has been used in photonic crystals to realize edge- and corner-localized states that enhance light-matter interactions for potential device applications. However, the band-theoretic approaches…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination…
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…
Topological data analysis (TDA) is a new emerging and powerful tool to understand the medium range structure ordering of multi-scale data. This study investigates the density anomalies observed during cooling of liquid silica from…
When nematic liquid crystals are embedded in random polymer networks, the disordered environment disrupts the long-range order, producing a glassy state. If an electric field is applied, it induces large and fairly temperature-independent…
We consider unsupervised learning methods for characterizing the disordered microscopic structure of supercooled liquids and glasses. Specifically, we perform dimensionality reduction of smooth structural descriptors that describe radial…
A computation of the dynamical structure factor of topologically disordered systems, where the disorder can be described in terms of euclidean random matrices, is presented. Among others, structural glasses and supercooled liquids belong to…